1-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid

C20H19ClFNO2S2 — CID 67133546

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(Cc2ccc(Cl)s2)C1SCCCc1ccc(F)cc1
InChIInChI=1S/C20H19ClFNO2S2/c21-18-10-9-16(27-18)13-23-11-1-4-17(20(24)25)19(23)26-12-2-3-14-5-7-15(22)8-6-14/h1,4-11,19H,2-3,12-13H2,(H,24,25)
InChIKeyZUONPXFQGYXWQI-UHFFFAOYSA-N
MW423.96 g/mol
LogP5.57
Rot. Bonds8

About 1-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid

1-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid (PubChem CID 67133546) has the molecular formula C20H19ClFNO2S2 and a molecular weight of 423.96 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
PubChem CID67133546
Molecular FormulaC20H19ClFNO2S2
Molecular Weight423.96 g/mol
Exact Mass423.05
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(Cc2ccc(Cl)s2)C1SCCCc1ccc(F)cc1
InChIInChI=1S/C20H19ClFNO2S2/c21-18-10-9-16(27-18)13-23-11-1-4-17(20(24)25)19(23)26-12-2-3-14-5-7-15(22)8-6-14/h1,4-11,19H,2-3,12-13H2,(H,24,25)
InChIKeyZUONPXFQGYXWQI-UHFFFAOYSA-N
XLogP5.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.96
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-4-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45260114
[1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
CID 67133547
2-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
CID 67133566
1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67133955
2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
CID 67134100
2-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
CID 67134167
2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
CID 67134260
6-fluoro-2-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
CID 67134365
2-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
CID 67134425
2-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
CID 118363960
1-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 118363961
1-(thiophen-2-ylmethyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 118363981

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid (CID 67133546) is 1-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid is O=C(O)C1=CC=CN(Cc2ccc(Cl)s2)C1SCCCc1ccc(F)cc1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The InChIKey is ZUONPXFQGYXWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO2S2/c21-18-10-9-16(27-18)13-23-11-1-4-17(20(24)25)19(23)26-12-2-3-14-5-7-15(22)8-6-14/h1,4-11,19H,2-3,12-13H2,(H,24,25).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?
1-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid has a molecular weight of 423.96 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67133546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).